Compound Detail
CHEMBL494623
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[2H]C([2H])(Oc1cnn(C(C)(C)C)c(=O)c1Cl)c1ccc(COC([2H])([2H])C([2H])([2H])F)cc1
Basic Information
| ChEMBL ID | CHEMBL494623 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RMXZKEPDYBTFOS-BERGFZKVSA-N |
| Parent Compound | CHEMBL494622 |
| Active Moiety | CHEMBL494622 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
368.8
MW (Da)
3.72
ALogP
5
HBA
0
HBD
53.4
PSA (Ų)
0.70
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.55 | 7.55 | 28.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 28.0 | nM | 7.55 | Inhibition of mitochondrial complex 1 in bovine heart mitochondria assessed as e... | 18422306 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18422306 | 10.1021/jm701443n | ADMET | 4 |
| 18422306 | 10.1021/jm701443n | Heart | 2 |
| 18422306 | 10.1021/jm701443n | Lung | 2 |
| 18422306 | 10.1021/jm701443n | Liver | 2 |
| 18422306 | 10.1021/jm701443n | Femur | 2 |
| 18422306 | 10.1021/jm701443n | Blood | 2 |
| 18422306 | 10.1021/jm701443n | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine